3-amino-2-nitrobenzenesulfonic acid

C6H6N2O5S — CID 22146051

IUPAC3-amino-2-nitrobenzenesulfonic acid
SMILESNc1cccc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O5S/c7-4-2-1-3-5(14(11,12)13)6(4)8(9)10/h1-3H,7H2,(H,11,12,13)
InChIKeyUVSUQUOUHQHYGW-UHFFFAOYSA-N
MW218.19 g/mol
LogP0.42
Rot. Bonds2

About 3-amino-2-nitrobenzenesulfonic acid

3-amino-2-nitrobenzenesulfonic acid (PubChem CID 22146051) has the molecular formula C6H6N2O5S and a molecular weight of 218.19 g/mol. Its IUPAC name is 3-amino-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-2-nitrobenzenesulfonic acid
PubChem CID22146051
Molecular FormulaC6H6N2O5S
Molecular Weight218.19 g/mol
Exact Mass218.00
IUPAC Name3-amino-2-nitrobenzenesulfonic acid
SMILESNc1cccc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O5S/c7-4-2-1-3-5(14(11,12)13)6(4)8(9)10/h1-3H,7H2,(H,11,12,13)
InChIKeyUVSUQUOUHQHYGW-UHFFFAOYSA-N
XLogP0.42
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
3-amino-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 115993300
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(2-bromophenyl)-2-nitrobenzenesulfonamide
CID 115993305
(3-amino-2-nitrophenyl)-phenylsulfamic acid
CID 150131186

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitrobenzenesulfonic acid?
The IUPAC name of 3-amino-2-nitrobenzenesulfonic acid (CID 22146051) is 3-amino-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-amino-2-nitrobenzenesulfonic acid?
The canonical SMILES for 3-amino-2-nitrobenzenesulfonic acid is Nc1cccc(S(=O)(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitrobenzenesulfonic acid?
The InChIKey is UVSUQUOUHQHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5S/c7-4-2-1-3-5(14(11,12)13)6(4)8(9)10/h1-3H,7H2,(H,11,12,13).
What are the key properties of 3-amino-2-nitrobenzenesulfonic acid?
3-amino-2-nitrobenzenesulfonic acid has a molecular weight of 218.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 22146051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).